benzhydryl (6R)-8-oxo-3-[2-(4-oxothiochromen-2-yl)sulfanylethenyl]-7-[[2-(1,3-thiazol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C36H27N3O5S4 — CID 139831175

About benzhydryl (6R)-8-oxo-3-[2-(4-oxothiochromen-2-yl)sulfanylethenyl]-7-[[2-(1,3-thiazol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-8-oxo-3-[2-(4-oxothiochromen-2-yl)sulfanylethenyl]-7-[[2-(1,3-thiazol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139831175) has the molecular formula C36H27N3O5S4 and a molecular weight of 709.90 g/mol. Its IUPAC name is benzhydryl (6R)-8-oxo-3-[2-(4-oxothiochromen-2-yl)sulfanylethenyl]-7-[[2-(1,3-thiazol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-8-oxo-3-[2-(4-oxothiochromen-2-yl)sulfanylethenyl]-7-[[2-(1,3-thiazol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139831175
• Molecular Formula: C36H27N3O5S4
• Molecular Weight: 709.90 g/mol
• Exact Mass: 709.08
• IUPAC Name: benzhydryl (6R)-8-oxo-3-[2-(4-oxothiochromen-2-yl)sulfanylethenyl]-7-[[2-(1,3-thiazol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(Cc1cscn1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=CSc3cc(=O)c4ccccc4s3)CS[C@H]12
• InChI: InChI=1S/C36H27N3O5S4/c40-27-18-30(48-28-14-8-7-13-26(27)28)46-16-15-24-19-47-35-31(38-29(41)17-25-20-45-21-37-25)34(42)39(35)32(24)36(43)44-33(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-16,18,20-21,31,33,35H,17,19H2,(H,38,41)/t31?,35-/m1/s1
• InChIKey: JSPZKNQJSQFNCE-NOUYKBLCSA-N
• XLogP: 6.55
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.90
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-8-oxo-3-[2-(4-oxothiochromen-2-yl)sulfanylethenyl]-7-[[2-(1,3-thiazol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-8-oxo-3-[2-(4-oxothiochromen-2-yl)sulfanylethenyl]-7-[[2-(1,3-thiazol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139831175) is benzhydryl (6R)-8-oxo-3-[2-(4-oxothiochromen-2-yl)sulfanylethenyl]-7-[[2-(1,3-thiazol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-8-oxo-3-[2-(4-oxothiochromen-2-yl)sulfanylethenyl]-7-[[2-(1,3-thiazol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-8-oxo-3-[2-(4-oxothiochromen-2-yl)sulfanylethenyl]-7-[[2-(1,3-thiazol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(Cc1cscn1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=CSc3cc(=O)c4ccccc4s3)CS[C@H]12.

What is the InChIKey of benzhydryl (6R)-8-oxo-3-[2-(4-oxothiochromen-2-yl)sulfanylethenyl]-7-[[2-(1,3-thiazol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is JSPZKNQJSQFNCE-NOUYKBLCSA-N. The full InChI is InChI=1S/C36H27N3O5S4/c40-27-18-30(48-28-14-8-7-13-26(27)28)46-16-15-24-19-47-35-31(38-29(41)17-25-20-45-21-37-25)34(42)39(35)32(24)36(43)44-33(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-16,18,20-21,31,33,35H,17,19H2,(H,38,41)/t31?,35-/m1/s1.

What are the key properties of benzhydryl (6R)-8-oxo-3-[2-(4-oxothiochromen-2-yl)sulfanylethenyl]-7-[[2-(1,3-thiazol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R)-8-oxo-3-[2-(4-oxothiochromen-2-yl)sulfanylethenyl]-7-[[2-(1,3-thiazol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 709.90 g/mol, XLogP of 6.55, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-8-oxo-3-[2-(4-oxothiochromen-2-yl)sulfanylethenyl]-7-[[2-(1,3-thiazol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139831175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).